octadecyl 3,4,5-trimethoxybenzoate

C28H48O5 — CID 19820326

IUPACoctadecyl 3,4,5-trimethoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33-28(29)24-22-25(30-2)27(32-4)26(23-24)31-3/h22-23H,5-21H2,1-4H3
InChIKeyCCAUHNNBZCCEMU-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.13
Rot. Bonds21

About octadecyl 3,4,5-trimethoxybenzoate

octadecyl 3,4,5-trimethoxybenzoate (PubChem CID 19820326) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is octadecyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Nameoctadecyl 3,4,5-trimethoxybenzoate
PubChem CID19820326
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Nameoctadecyl 3,4,5-trimethoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33-28(29)24-22-25(30-2)27(32-4)26(23-24)31-3/h22-23H,5-21H2,1-4H3
InChIKeyCCAUHNNBZCCEMU-UHFFFAOYSA-N
XLogP8.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 3,4,5-trimethoxybenzoate
CID 54343365
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate
CID 10027153
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
hexyl 3-amino-4-methoxybenzoate
CID 61310261
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475

Frequently Asked Questions

What is the IUPAC name of octadecyl 3,4,5-trimethoxybenzoate?
The IUPAC name of octadecyl 3,4,5-trimethoxybenzoate (CID 19820326) is octadecyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for octadecyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for octadecyl 3,4,5-trimethoxybenzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of octadecyl 3,4,5-trimethoxybenzoate?
The InChIKey is CCAUHNNBZCCEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33-28(29)24-22-25(30-2)27(32-4)26(23-24)31-3/h22-23H,5-21H2,1-4H3.
What are the key properties of octadecyl 3,4,5-trimethoxybenzoate?
octadecyl 3,4,5-trimethoxybenzoate has a molecular weight of 464.69 g/mol, XLogP of 8.13, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 19820326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).